tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

C23H27FN6O4S — CID 153406453

About tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 153406453) has the molecular formula C23H27FN6O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
• PubChem CID: 153406453
• Molecular Formula: C23H27FN6O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.18
• IUPAC Name: tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
• SMILES: CC(=O)Nc1ncc(Cc2ccc(-n3cnn(C/C(=C/F)CNC(=O)OC(C)(C)C)c3=O)cc2)s1
• InChI: InChI=1S/C23H27FN6O4S/c1-15(31)28-20-25-12-19(35-20)9-16-5-7-18(8-6-16)29-14-27-30(22(29)33)13-17(10-24)11-26-21(32)34-23(2,3)4/h5-8,10,12,14H,9,11,13H2,1-4H3,(H,26,32)(H,25,28,31)/b17-10+
• InChIKey: ZBZKVTBBTRFHRO-LICLKQGHSA-N
• XLogP: 3.42
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 153406453) is tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is CC(=O)Nc1ncc(Cc2ccc(-n3cnn(C/C(=C/F)CNC(=O)OC(C)(C)C)c3=O)cc2)s1.

What is the InChIKey of tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

The InChIKey is ZBZKVTBBTRFHRO-LICLKQGHSA-N. The full InChI is InChI=1S/C23H27FN6O4S/c1-15(31)28-20-25-12-19(35-20)9-16-5-7-18(8-6-16)29-14-27-30(22(29)33)13-17(10-24)11-26-21(32)34-23(2,3)4/h5-8,10,12,14H,9,11,13H2,1-4H3,(H,26,32)(H,25,28,31)/b17-10+.

What are the key properties of tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 153406453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).